GENERAL INFO

Title: 000298046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.011165781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6117 1.6906 1.5998 2.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5954 -135.5016 -131.4434 -1.0902 0.4709 3.9610

JOB |

Energies

Energy Value Units
SCF Done: -943.011208754 Eh
Zero-point correction 0.397848 Eh
Thermal correction to Energy 0.420352 Eh
Thermal correction to Enthalpy 0.421296 Eh
Thermal correction to Gibbs Free Energy 0.343830 Eh
Sum of electronic and zero-point Energies -942.613360 Eh
Sum of electronic and thermal Energies -942.590857 Eh
Sum of electronic and thermal Enthalpies -942.589913 Eh
Sum of electronic and thermal Free Energies -942.667379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 1.0381 2.0648 2.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3720 -136.9976 -129.7243 3.6329 -0.9705 1.8572

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